[QE-users] calculation of non stable state

[Konrad Gruszka]

Oh right, so that's my input file:

&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
prefix = 'H2' ,
tstress = .false. ,
tprnfor = .true. ,
pseudo_dir = '.' ,
outdir = './tmp/' ,
/

&SYSTEM
ibrav = 1 ,
celldm(1) = 18.0 ,
nat = 2 ,
ntyp = 1 ,
ecutwfc = 120 ,
ecutrho = 380 ,
nspin=2 ,
occupations = 'from_input',
/

&ELECTRONS
conv_thr = 1.0d-8 ,
mixing_mode = 'plain' ,
mixing_beta = 0.7,
diagonalization = 'david' ,
electron_maxstep = 300,
/

OCCUPATIONS
2
0

ATOMIC_SPECIES
H  1.00794  H.pbe-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS bohr
H  -0.709272283  0.0  0.0
H   0.709272283  0.0  0.0
K_POINTS automatic
1 1 1 0 0 0

The above input file results in:

      Error in routine setup (1):
      strange occupations: number of electrons from occupations is wrong.

Is it something with my input?


Regards,

Konrad



W dniu 20.06.2018 o 14:23, Lorenzo Paulatto pisze:
>> OCCUPATIONS
>> x x x x        <-number of UP spins in 1s 2s 2p 3s respectively (for 
>> example for first (eg. sodium) atom)
>> y y y y        <-number of DOWN spins in 1s 2s 2p 3s respectively 
>> (for first atom)
>> z z z z         <-number of UP spins in second atom etc..
>
>
> Occupations from input doesn't know anything about atoms, because 
> plane waves themselves are not assigned to any atom. You have to 
> specify occupations on two lines (with nspin=2) or one line (nspin=1) 
> and each line must have a number of items equal to the number of 
> bands. The number of bands depends on the details of the calculation, 
> but if you did not change it, in your case, it should be 1. Hence
>
> OCCUPATIONS
> 1.
> 1.
>
> or
>
> OCCUPATIONS
> 2.
> 0.
>
> Would both work.
>
> hth
>
>